1,2-Docosahexanoyl-sn-glycero-3-phosphoethanolamine

Catalog Number	ACM123284811
CAS	123284-81-1
Synonyms	1,2-Di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
IUPAC Name	[(2R)-3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Molecular Weight	836.1
Molecular Formula	C49H74NO8P
Canonical SMILES	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChI	InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-/m1/s1
InChI Key	RBDNSJMXMWTPCS-NYUVKXDYSA-N
Purity	99%+
Complexity	1460
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Exact Mass	835.51520532
Heavy Atom Count	59
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	2
Isomeric SMILES	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Monoisotopic Mass	835.51520532
Physical State	Liquid
Rotatable Bond Count	39
Storage Conditions	-20 °C
Topological Polar Surface Area	134 Ų

Knowledge & Learning Case Study Q&A

What is the Chemical Structure of 1,2-Docosahexanoyl-sn-glycero-3-phosphoethanolamine?

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC

What is the CAS number of 1,2-Docosahexanoyl-sn-glycero-3-phosphoethanolamine?

123284-81-1

What is the Canonical SMILES of 1,2-Docosahexanoyl-sn-glycero-3-phosphoethanolamine?

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC

How many Covalently-Bonded Units are present in 1,2-Docosahexanoyl-sn-glycero-3-phosphoethanolamine?

1

How many Defined Bond Stereocenters are present in 1,2-Docosahexanoyl-sn-glycero-3-phosphoethanolamine?

12

What is the molecular weight of 1,2-Docosahexanoyl-sn-glycero-3-phosphoethanolamine?

836.1g/mol

What is the IUPAC Name of 1,2-Docosahexanoyl-sn-glycero-3-phosphoethanolamine?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

What is the Monoisotopic Mass of 1,2-Docosahexanoyl-sn-glycero-3-phosphoethanolamine?

835.51520532

What are some of the Depositor-Supplied Synonyms for 1,2-Docosahexanoyl-sn-glycero-3-phosphoethanolamine?

PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), GPEtn(22:6/22:6), Phophatidylethanolamine(22:6/22:6)

What is the InChIKey for 1,2-Docosahexanoyl-sn-glycero-3-phosphoethanolamine?

RBDNSJMXMWTPCS-NYUVKXDYSA-N

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